SUMMARY OF AM1 CALCULATION
MOPAC 7.10
C H2 O
Fri Aug 7 15:00:04 2009
AM1 EXTERNAL=rm1.rm1
Formaldehyde
PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -29.513304 KCAL = -123.48366 KJ
ELECTRONIC ENERGY = -863.121864 EV
CORE-CORE REPULSION = 393.501053 EV
DIPOLE = 2.20600 DEBYE SYMMETRY: C2v
NO. OF FILLED LEVELS = 6
IONIZATION POTENTIAL = 10.562987 EV
HOMO LUMO ENERGIES (EV) = -10.563 0.903
MOLECULAR WEIGHT = 30.026
SCF CALCULATIONS = 5
COMPUTATION TIME = 0.031 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 EXTERNAL=rm1.rm1
Formaldehyde
O 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 -0.2819
C 1.21179502 1 0.0000000 0 0.0000000 0 1 0 0 0.2090
H 1.09827828 1 123.1818953 1 0.0000000 0 2 1 0 0.0366
H 1.09784408 1 123.1091950 1 179.9179981 1 2 1 3 0.0364